N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(3-chlorocyclobutyl)methanamine

C14H18ClN — CID 66394889

IUPACN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(3-chlorocyclobutyl)methanamine
SMILESClC1CC(CNCC2Cc3ccccc32)C1
InChIInChI=1S/C14H18ClN/c15-13-5-10(6-13)8-16-9-12-7-11-3-1-2-4-14(11)12/h1-4,10,12-13,16H,5-9H2
InChIKeyPYARWFQWXXMZML-UHFFFAOYSA-N
MW235.76 g/mol
LogP2.93
Rot. Bonds4

About N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(3-chlorocyclobutyl)methanamine

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(3-chlorocyclobutyl)methanamine (PubChem CID 66394889) has the molecular formula C14H18ClN and a molecular weight of 235.76 g/mol. Its IUPAC name is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(3-chlorocyclobutyl)methanamine.

Molecular Properties

Compound NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(3-chlorocyclobutyl)methanamine
PubChem CID66394889
Molecular FormulaC14H18ClN
Molecular Weight235.76 g/mol
Exact Mass235.11
IUPAC NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(3-chlorocyclobutyl)methanamine
SMILESClC1CC(CNCC2Cc3ccccc32)C1
InChIInChI=1S/C14H18ClN/c15-13-5-10(6-13)8-16-9-12-7-11-3-1-2-4-14(11)12/h1-4,10,12-13,16H,5-9H2
InChIKeyPYARWFQWXXMZML-UHFFFAOYSA-N
XLogP2.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.76
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanamide
CID 66418506
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-bromoethanamine
CID 114505182
(2R)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propan-2-ol
CID 106932270
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-[2-(chloromethyl)cyclohexyl]methanamine
CID 66394696
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,2-difluoroethanamine
CID 66396572
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)methanamine
CID 79218793
1-(4-chlorocyclohexyl)-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)methanamine
CID 106123359
methyl 2-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]benzoate
CID 60817429
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-hydroxy-2-methylpropanoic acid
CID 104644694
4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-methylbutan-2-ol
CID 79356097
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(1-methylcyclopropyl)methyl]methanamine
CID 107166183
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(1-methylcyclobutyl)methyl]methanamine
CID 106813123

Frequently Asked Questions

What is the IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(3-chlorocyclobutyl)methanamine?
The IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(3-chlorocyclobutyl)methanamine (CID 66394889) is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(3-chlorocyclobutyl)methanamine.
What is the SMILES notation for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(3-chlorocyclobutyl)methanamine?
The canonical SMILES for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(3-chlorocyclobutyl)methanamine is ClC1CC(CNCC2Cc3ccccc32)C1.
What is the InChIKey of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(3-chlorocyclobutyl)methanamine?
The InChIKey is PYARWFQWXXMZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN/c15-13-5-10(6-13)8-16-9-12-7-11-3-1-2-4-14(11)12/h1-4,10,12-13,16H,5-9H2.
What are the key properties of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(3-chlorocyclobutyl)methanamine?
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(3-chlorocyclobutyl)methanamine has a molecular weight of 235.76 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(3-chlorocyclobutyl)methanamine is sourced from PubChem (CID 66394889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).